Parallel High-Throughput Screening of Polymer Vectors for Nonviral Gene Delivery: Evaluation of Structure–Property Relationships of Transfection

2013 ◽  
Vol 15 (9) ◽  
pp. 475-482 ◽  
Author(s):  
Alexandra C. Rinkenauer ◽  
Antje Vollrath ◽  
Anja Schallon ◽  
Lutz Tauhardt ◽  
Kristian Kempe ◽  
...  
Keyword(s):  
Gene Delivery ◽  
High Throughput ◽  
High Throughput Screening ◽  
Nonviral Gene Delivery ◽  
Structure Property ◽  
Structure Property Relationships

Combinatorial Synthesis and High-Throughput Screening of Alkyl Amines for Nonviral Gene Delivery

2013 ◽  
Vol 24 (9) ◽  
pp. 1543-1551 ◽  
Author(s):  
Linxian Li ◽  
Fengjian Wang ◽  
Yihang Wu ◽  
Gary Davidson ◽  
Pavel A. Levkin
Keyword(s):  
Gene Delivery ◽  
High Throughput ◽  
High Throughput Screening ◽  
Combinatorial Synthesis ◽  
Nonviral Gene Delivery ◽  
Alkyl Amines

The Investigation of the Effects of Polyelectrolyte Attributes on Complex Coacervate Properties using High-Throughput Formulation and Characterization Techniques

2005 ◽  
Vol 894 ◽  
Author(s):  
Robert Lochhead ◽  
Lisa R. Huisinga ◽  
Christina Edwards ◽  
Anthony Hill
Keyword(s):  
Phase Diagrams ◽  
High Throughput ◽  
High Throughput Screening ◽  
Screening Method ◽  
Complex Mixture ◽  
Structure Property ◽  
Liquid Handling ◽  
Structure Property Relationships ◽  
The Many ◽  
Oppositely Charged

AbstractFormulators of complex mixtures have long known that the characteristics of their final formulation and the position of “equilibrium” often depends critically upon the order of addition of ingredients and the precise processing conditions under which the formulation was made. The large variety of possible outcomes derive from the many eigenstates that are available to each composition of a complex mixture due to the fact that the bonds between the component molecules are weak physical bonds and therefore a potential multitude of nanostructures can be formed. This is especially true of systems comprising polyelectrolytes and oppositely charged surfactants in the semi-dilute regime, because both polyelectrolyte conformation and surfactant micellar association structures are strongly influenced by the ionic environment of the polymer and surfactant molecules. This is especially important for 2-in-1 shampoos that depend upon the spontaneous creation of a polyelectrolyte/surfactant coacervate to deposit active conditioning, styling or antidandruff ingredients during the shampoo process. The investigation of the effects of order of addition requires exanimation of a myriad of samples and it is virtually impossible by conventional techniques. This task is ideally suited to investigation by a combinatorial approach aimed at the generation of libraries of pseudo-phase diagrams. In this study we developed a high-throughput screening method to generate phase diagrams over a large range of concentrations for cationic polysaccharide interaction with anionic surfactant in the presence and absence of dissolved electrolyte. Using a liquid handling system for sample preparation, we are able to analyze nearly 1000 samples per day, making the above goals of understanding electrolyte effects and coacervate structure-property relationships attainable.

scholarly journals Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

2021 ◽  
Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Ambient Pressure ◽  
Nanoporous Materials ◽  
Structure Property ◽  
Efficient Technology ◽  
Framework Materials ◽  
Structure Property Relationships ◽  
Energy Efficient Technology

<div> <div> <div> <p>Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure. </p> </div> </div> </div>

scholarly journals Thermodynamic Exploration of Xenon/krypton Separation Based on a High-Throughput Screening

2021 ◽  
Author(s):  
Emmanuel Ren ◽  
François-Xavier Coudert
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Ambient Pressure ◽  
Nanoporous Materials ◽  
Structure Property ◽  
Efficient Technology ◽  
Framework Materials ◽  
Structure Property Relationships ◽  
Energy Efficient Technology

<div> <div> <div> <p>Nanoporous framework materials are a promising class of materials for energy-efficient technology of xenon/krypton separation by physisorption. Many studies on Xe/Kr separation by adsorption have fo- cused on the determination of structure/property relationships, the description of theoretical limits of performance, and the identification of top-performing materials. Here, we provided a study based on high-throughput screening of the adsorption of Xe, Kr, and Xe/Kr mixtures in 12,020 experimental MOFs materials, in order to provide a better comprehension of the thermodynamics behind Xe/Kr separation in nanoporous materials and the microscopic origins of Xe/Kr selectivity at both low and ambient pressure. </p> </div> </div> </div>

scholarly journals New insights into phenazine-based organic redox flow batteries by using high-throughput DFT modelling

2020 ◽  
Vol 4 (11) ◽  
pp. 5513-5521 ◽  
Author(s):  
Carlos de la Cruz ◽  
Antonio Molina ◽  
Nagaraj Patil ◽  
Edgar Ventosa ◽  
Rebeca Marcilla ◽  
...  
Keyword(s):  
Dft Calculations ◽  
High Throughput ◽  
Aqueous Media ◽  
Redox Potentials ◽  
Structure Property ◽  
Redox Flow Batteries ◽  
Structure Property Relationships ◽  
Flow Batteries ◽  
Dft Modelling ◽  
Interesting Structure

DFT calculations reveal interesting structure–property relationships of the redox potentials of phenazines in non-aqueous media.

scholarly journals Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

2020 ◽  
Author(s):  
Jacob Terence Blaskovits ◽  
Maria Fumanal ◽  
Sergi Vela ◽  
Clemence Corminboeuf
Keyword(s):  
High Throughput Screening ◽  
Molecular Design ◽  
Crystal Packing ◽  
Cost Effective ◽  
Frontier Molecular Orbital ◽  
Structure Property ◽  
Singlet Fission ◽  
Structure Property Relationships ◽  
Large Databases ◽  
Donor Acceptor

<p>Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process, however its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bi-chromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behaviour. We focus our analysis on the E(S<sub>1</sub>)>2E(T<sub>1</sub>) thermodynamic condition and on the appropriate charge transfer (CT) character of S<sub>1</sub>. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our dataset, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF. </p>

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